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Compound Detail

CHEMBL183712

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OCC(O)CNc1nc(N2CCCCC2)c2nc(NCC(O)CO)nc(N3CCCCC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183712
Phase Preclinical
Structure Type MOL
InChI Key GWWQSLFJZRZHBK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
-0.07
ALogP
12
HBA
6
HBD
163.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36N8O4
MW 476.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 3700.0 nM 5.43 Inhibition of [3H]thymidine uptake in L1210 cells 15369395

Literature References

PubMed DOI Target Context # Activities
15369395 10.1021/jm040772w L1210 5

Data from ChEMBL 36 via Core Engine